#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:30:38 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178902 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/31/4113167.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4113167
loop_
_publ_author_name
'F. Albert Cotton'
'Chun Y. Liu'
'Carlos A. Murillo'
'Dino Villagrán'
'Xiaoping Wang'
_publ_section_title
;
 Strong Electronic Coupling between Dimolybdenum Units Linked by the
 N,N'-Dimethyloxamidate Anion in a Molecule Having a
 Heteronaphthalene-like Structure
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14822
_journal_page_last               14831
_journal_paper_doi               10.1021/ja046775f
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         '[Mo2(C15H15N2O2)3]2(C4H6N2O2)(PF6)2,3(CH2Cl2)'
_chemical_formula_sum            'C97 H102 Cl6 F12 Mo4 N14 O14 P2'
_chemical_formula_weight         2574.33
_chemical_name_common
'[Mo2(DAniF)3]2(dimethyloxamidate)(PF6)2,3(CH2Cl2)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.991(2)
_cell_angle_beta                 90.298(2)
_cell_angle_gamma                109.837(2)
_cell_formula_units_Z            1
_cell_length_a                   12.4174(12)
_cell_length_b                   15.1905(15)
_cell_length_c                   15.8439(16)
_cell_measurement_reflns_used    8106
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.464
_cell_measurement_theta_min      2.299
_cell_volume                     2715.4(5)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'BRUKER SAMRT 1000'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14146
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  0.84715
_exptl_absorpt_correction_T_min  0.57605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_description       block
_exptl_crystal_F_000             1302
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         9369
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0369P)²+2.7159P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0834
_reflns_number_gt                8182
_reflns_number_total             9369
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja046775fsi20040611_120956_3.cif
_cod_data_source_block           cmpd3
_cod_database_code               4113167
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.981627(18) 0.272737(15) 0.479787(13) 0.02420(7) Uani 1 1 d . . .
Mo2 Mo 0.923305(18) 0.321646(15) 0.602526(14) 0.02518(7) Uani 1 1 d . . .
N1 N 0.94995(18) 0.46577(15) 0.59924(13) 0.0264(4) Uani 1 1 d . . .
N2 N 0.75432(18) 0.28988(16) 0.54363(14) 0.0294(5) Uani 1 1 d . . .
N3 N 0.81447(18) 0.22763(16) 0.41311(14) 0.0285(5) Uani 1 1 d . . .
N4 N 0.87453(19) 0.18056(15) 0.62599(14) 0.0290(5) Uani 1 1 d . . .
N5 N 0.94293(18) 0.13245(15) 0.49433(14) 0.0278(5) Uani 1 1 d . . .
N6 N 1.09107(18) 0.36957(15) 0.66819(14) 0.0293(5) Uani 1 1 d . . .
N7 N 1.15234(18) 0.31477(15) 0.53613(14) 0.0281(5) Uani 1 1 d . . .
O1 O 0.97566(15) 0.60516(12) 0.56232(11) 0.0283(4) Uani 1 1 d . . .
O2 O 0.46847(19) 0.48201(17) 0.70742(14) 0.0510(6) Uani 1 1 d . . .
O3 O 0.7012(2) -0.00099(17) 0.06824(14) 0.0546(6) Uani 1 1 d . . .
O4 O 0.61810(19) 0.07939(17) 0.89991(14) 0.0502(6) Uani 1 1 d . . .
O5 O 0.9315(2) -0.14448(16) 0.18806(14) 0.0554(6) Uani 1 1 d . . .
O6 O 1.2014(3) 0.58369(18) 1.01717(14) 0.0655(7) Uani 1 1 d . . .
O7 O 1.48907(18) 0.22185(17) 0.33892(14) 0.0473(5) Uani 1 1 d . . .
C1 C 0.9800(2) 0.51908(17) 0.54320(16) 0.0245(5) Uani 1 1 d . . .
C2 C 0.9124(3) 0.5149(2) 0.68076(17) 0.0354(6) Uani 1 1 d . . .
H2A H 0.9241 0.5812 0.6802 0.053 Uiso 1 1 calc R . .
H2B H 0.9571 0.5146 0.7310 0.053 Uiso 1 1 calc R . .
H2C H 0.8315 0.4807 0.6841 0.053 Uiso 1 1 calc R . .
C21 C 0.6765(2) 0.33511(19) 0.58429(17) 0.0311(6) Uani 1 1 d . . .
C22 C 0.6409(2) 0.3959(2) 0.54690(19) 0.0368(6) Uani 1 1 d . . .
H22A H 0.6646 0.4051 0.4924 0.044 Uiso 1 1 calc R . .
C23 C 0.5709(2) 0.4430(2) 0.58955(19) 0.0385(7) Uani 1 1 d . . .
H23A H 0.5457 0.4826 0.5631 0.046 Uiso 1 1 calc R . .
C24 C 0.5379(2) 0.4321(2) 0.67037(19) 0.0384(7) Uani 1 1 d . . .
C25 C 0.5736(3) 0.3729(2) 0.7090(2) 0.0426(7) Uani 1 1 d . . .
H25A H 0.5515 0.3655 0.7642 0.051 Uiso 1 1 calc R . .
C26 C 0.6423(2) 0.3243(2) 0.66551(19) 0.0381(6) Uani 1 1 d . . .
H26A H 0.6659 0.2836 0.6916 0.046 Uiso 1 1 calc R . .
C27 C 0.4543(3) 0.4900(3) 0.7976(2) 0.0644(11) Uani 1 1 d . . .
H27A H 0.4045 0.5269 0.8162 0.097 Uiso 1 1 calc R . .
H27B H 0.5286 0.5227 0.8314 0.097 Uiso 1 1 calc R . .
H27C H 0.4200 0.4258 0.8068 0.097 Uiso 1 1 calc R . .
C30 C 0.7347(2) 0.25151(19) 0.45780(17) 0.0308(6) Uani 1 1 d . . .
H30A H 0.6636 0.2413 0.4288 0.037 Uiso 1 1 calc R . .
C31 C 0.7841(2) 0.17256(19) 0.32318(17) 0.0307(6) Uani 1 1 d . . .
C32 C 0.8659(3) 0.1848(2) 0.26492(19) 0.0437(7) Uani 1 1 d . . .
H32A H 0.9394 0.2321 0.2834 0.052 Uiso 1 1 calc R . .
C33 C 0.8418(3) 0.1281(2) 0.1784(2) 0.0474(8) Uani 1 1 d . . .
H33A H 0.8989 0.1366 0.1393 0.057 Uiso 1 1 calc R . .
C34 C 0.7341(3) 0.0599(2) 0.15097(18) 0.0397(7) Uani 1 1 d . . .
C35 C 0.6504(3) 0.0490(2) 0.2082(2) 0.0466(8) Uani 1 1 d . . .
H35A H 0.5760 0.0038 0.1890 0.056 Uiso 1 1 calc R . .
C36 C 0.6758(2) 0.1042(2) 0.29366(19) 0.0407(7) Uani 1 1 d . . .
H36A H 0.6185 0.0952 0.3325 0.049 Uiso 1 1 calc R . .
C37 C 0.7879(3) 0.0021(3) 0.0095(2) 0.0672(11) Uani 1 1 d . . .
H37A H 0.7544 -0.0432 -0.0464 0.101 Uiso 1 1 calc R . .
H37B H 0.8477 -0.0153 0.0332 0.101 Uiso 1 1 calc R . .
H37C H 0.8208 0.0671 0.0018 0.101 Uiso 1 1 calc R . .
C41 C 0.8117(2) 0.15304(19) 0.69661(17) 0.0297(6) Uani 1 1 d . . .
C42 C 0.7355(3) 0.0597(2) 0.69068(19) 0.0407(7) Uani 1 1 d . . .
H42A H 0.7259 0.0108 0.6389 0.049 Uiso 1 1 calc R . .
C43 C 0.6738(3) 0.0378(2) 0.7596(2) 0.0443(7) Uani 1 1 d . . .
H43A H 0.6241 -0.0260 0.7548 0.053 Uiso 1 1 calc R . .
C44 C 0.6843(2) 0.1094(2) 0.83612(19) 0.0382(6) Uani 1 1 d . . .
C45 C 0.7587(2) 0.2027(2) 0.84300(18) 0.0376(6) Uani 1 1 d . . .
H45A H 0.7664 0.2518 0.8943 0.045 Uiso 1 1 calc R . .
C46 C 0.8222(2) 0.2237(2) 0.77396(18) 0.0347(6) Uani 1 1 d . . .
H46A H 0.8735 0.2871 0.7796 0.042 Uiso 1 1 calc R . .
C47 C 0.6227(4) 0.1509(3) 0.9785(2) 0.0636(10) Uani 1 1 d . . .
H47A H 0.5728 0.1206 1.0182 0.095 Uiso 1 1 calc R . .
H47B H 0.5975 0.2002 0.9650 0.095 Uiso 1 1 calc R . .
H47C H 0.7011 0.1806 1.0059 0.095 Uiso 1 1 calc R . .
C50 C 0.8962(2) 0.11209(19) 0.56561(17) 0.0305(6) Uani 1 1 d . . .
H50A H 0.8784 0.0495 0.5735 0.037 Uiso 1 1 calc R . .
C51 C 0.9475(2) 0.05757(18) 0.42197(17) 0.0295(6) Uani 1 1 d . . .
C52 C 1.0279(2) 0.0810(2) 0.36372(19) 0.0362(6) Uani 1 1 d . . .
H52A H 1.0856 0.1427 0.3779 0.043 Uiso 1 1 calc R . .
C53 C 1.0263(3) 0.0159(2) 0.28459(18) 0.0362(6) Uani 1 1 d . . .
H53A H 1.0808 0.0342 0.2453 0.043 Uiso 1 1 calc R . .
C54 C 0.9442(3) -0.0752(2) 0.26454(19) 0.0387(7) Uani 1 1 d . . .
C55 C 0.8672(3) -0.1014(2) 0.3244(2) 0.0564(10) Uani 1 1 d . . .
H55A H 0.8140 -0.1651 0.3125 0.068 Uiso 1 1 calc R . .
C56 C 0.8672(3) -0.0354(2) 0.4017(2) 0.0476(8) Uani 1 1 d . . .
H56A H 0.8123 -0.0537 0.4407 0.057 Uiso 1 1 calc R . .
C57 C 1.0051(3) -0.1181(3) 0.12276(19) 0.0503(8) Uani 1 1 d . . .
H57A H 0.9873 -0.1728 0.0718 0.075 Uiso 1 1 calc R . .
H57B H 1.0846 -0.0994 0.1455 0.075 Uiso 1 1 calc R . .
H57C H 0.9936 -0.0641 0.1065 0.075 Uiso 1 1 calc R . .
C61 C 1.1227(2) 0.42374(19) 0.75889(17) 0.0312(6) Uani 1 1 d . . .
C62 C 1.1573(3) 0.5240(2) 0.7815(2) 0.0426(7) Uani 1 1 d . A .
H62A H 1.1632 0.5571 0.7377 0.051 Uiso 1 1 calc R . .
C63 C 1.1832(3) 0.5753(2) 0.8681(2) 0.0514(8) Uani 1 1 d . . .
H63A H 1.2065 0.6432 0.8833 0.062 Uiso 1 1 calc R A .
C64 C 1.1748(3) 0.5266(2) 0.9329(2) 0.0469(8) Uani 1 1 d . A .
C65 C 1.1429(3) 0.4272(2) 0.9103(2) 0.0478(8) Uani 1 1 d . . .
H65A H 1.1395 0.3940 0.9537 0.057 Uiso 1 1 calc R A .
C66 C 1.1159(3) 0.3762(2) 0.82306(19) 0.0422(7) Uani 1 1 d . A .
H66A H 1.0927 0.3083 0.8078 0.051 Uiso 1 1 calc R . .
C67A C 1.2252(16) 0.5407(7) 1.0823(6) 0.044(3) Uiso 0.40(3) 1 d P A 1
H67A H 1.3063 0.5493 1.0863 0.066 Uiso 0.40(3) 1 calc PR A 1
H67B H 1.1797 0.4721 1.0665 0.066 Uiso 0.40(3) 1 calc PR A 1
H67C H 1.2058 0.5715 1.1382 0.066 Uiso 0.40(3) 1 calc PR A 1
C67B C 1.1795(13) 0.5310(5) 1.0864(5) 0.058(2) Uiso 0.60(3) 1 d P A 2
H67D H 1.0987 0.5126 1.0962 0.086 Uiso 0.60(3) 1 calc PR A 2
H67E H 1.2257 0.5727 1.1401 0.086 Uiso 0.60(3) 1 calc PR A 2
H67F H 1.1997 0.4734 1.0683 0.086 Uiso 0.60(3) 1 calc PR A 2
C70 C 1.1749(2) 0.35783(19) 0.62079(17) 0.0305(6) Uani 1 1 d . . .
H70A H 1.2505 0.3801 0.6472 0.037 Uiso 1 1 calc R . .
C71 C 1.2431(2) 0.29561(18) 0.48770(17) 0.0291(6) Uani 1 1 d . . .
C72 C 1.3070(2) 0.2460(2) 0.51430(19) 0.0362(6) Uani 1 1 d . . .
H72A H 1.2951 0.2284 0.5673 0.043 Uiso 1 1 calc R . .
C73 C 1.3877(2) 0.2227(2) 0.4630(2) 0.0399(7) Uani 1 1 d . . .
H73A H 1.4307 0.1892 0.4814 0.048 Uiso 1 1 calc R . .
C74 C 1.4061(2) 0.2481(2) 0.38460(19) 0.0355(6) Uani 1 1 d . . .
C75 C 1.3429(3) 0.2975(2) 0.35784(19) 0.0400(7) Uani 1 1 d . . .
H75A H 1.3550 0.3155 0.3050 0.048 Uiso 1 1 calc R . .
C76 C 1.2615(2) 0.3203(2) 0.40964(19) 0.0370(6) Uani 1 1 d . . .
H76A H 1.2179 0.3532 0.3910 0.044 Uiso 1 1 calc R . .
C77 C 1.5160(4) 0.2542(3) 0.2613(3) 0.0711(12) Uani 1 1 d . . .
H77A H 1.5755 0.2318 0.2350 0.107 Uiso 1 1 calc R . .
H77B H 1.5432 0.3244 0.2761 0.107 Uiso 1 1 calc R . .
H77C H 1.4477 0.2283 0.2203 0.107 Uiso 1 1 calc R . .
P1 P 1.16731(8) 0.27254(7) 0.13384(6) 0.0505(2) Uani 1 1 d . . .
F1 F 1.2436(2) 0.37788(18) 0.18890(16) 0.0842(7) Uani 1 1 d . . .
F2 F 1.05852(19) 0.30514(18) 0.13105(16) 0.0752(6) Uani 1 1 d . . .
F3 F 1.0899(2) 0.16561(17) 0.08017(15) 0.0747(6) Uani 1 1 d . . .
F4 F 1.2003(2) 0.3029(2) 0.04520(14) 0.0809(7) Uani 1 1 d . . .
F5 F 1.13146(19) 0.24296(19) 0.22216(13) 0.0751(7) Uani 1 1 d . . .
F6 F 1.2761(2) 0.2401(2) 0.13584(15) 0.0775(7) Uani 1 1 d . . .
C1S C 0.6297(5) 0.7510(4) 0.0739(4) 0.1020(18) Uani 1 1 d . . .
Cl1 Cl 0.5884(7) 0.7997(4) 0.1741(4) 0.089(2) Uani 0.53(3) 1 d P B 1
Cl2 Cl 0.5024(12) 0.6469(7) 0.0232(6) 0.131(3) Uani 0.53(3) 1 d P B 1
Cl2B Cl 0.5352(11) 0.6349(8) 0.0298(5) 0.101(3) Uani 0.47(3) 1 d P B 2
Cl1B Cl 0.6143(17) 0.7989(8) 0.1787(7) 0.167(5) Uani 0.47(3) 1 d P B 2
C2S C 1.4638(19) -0.036(2) 0.4581(12) 0.079(4) Uiso 0.278(6) 1 d PD . 1
Cl3B Cl 1.3996(10) 0.0178(8) 0.5503(7) 0.153(4) Uani 0.278(6) 1 d PD . 1
Cl3A Cl 1.444(2) 0.0451(12) 0.5589(14) 0.256(12) Uani 0.278(6) 1 d PD . 1
C3S C 1.3835(17) -0.0241(17) 0.5163(16) 0.079(4) Uiso 0.222(6) 1 d PD . 2
Cl4A Cl 1.5237(17) 0.0669(14) 0.535(2) 0.256(12) Uani 0.222(6) 1 d PD . 2
Cl4B Cl 1.4712(12) 0.0788(12) 0.5920(10) 0.153(4) Uani 0.222(6) 1 d PD . 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Mo1 N5 167.01(8) 2_766 .
O1 Mo1 N7 90.38(8) 2_766 .
N5 Mo1 N7 91.46(8) . .
O1 Mo1 Mo2 99.90(5) 2_766 .
N5 Mo1 Mo2 92.88(6) . .
N7 Mo1 Mo2 92.30(6) . .
O1 Mo1 N3 88.39(8) 2_766 .
N5 Mo1 N3 88.78(8) . .
N7 Mo1 N3 175.45(8) . .
Mo2 Mo1 N3 92.23(6) . .
N1 Mo2 N6 89.28(8) . .
N1 Mo2 Mo1 99.16(6) . .
N6 Mo2 Mo1 92.06(6) . .
N1 Mo2 N2 84.93(8) . .
N6 Mo2 N2 173.33(8) . .
Mo1 Mo2 N2 92.13(6) . .
N1 Mo2 N4 168.53(8) . .
N6 Mo2 N4 93.74(8) . .
Mo1 Mo2 N4 91.80(6) . .
N2 Mo2 N4 91.32(8) . .
C1 N1 C2 113.5(2) . .
C1 N1 Mo2 137.69(17) . .
C2 N1 Mo2 108.46(16) . .
C30 N2 C21 116.9(2) . .
C30 N2 Mo2 117.22(17) . .
C21 N2 Mo2 122.63(16) . .
C30 N3 C31 118.6(2) . .
C30 N3 Mo1 117.42(17) . .
C31 N3 Mo1 123.95(16) . .
C50 N4 C41 118.2(2) . .
C50 N4 Mo2 116.70(18) . .
C41 N4 Mo2 124.80(16) . .
C50 N5 C51 121.0(2) . .
C50 N5 Mo1 118.66(17) . .
C51 N5 Mo1 119.35(17) . .
C70 N6 C61 117.3(2) . .
C70 N6 Mo2 117.64(17) . .
C61 N6 Mo2 124.69(17) . .
C70 N7 C71 118.8(2) . .
C70 N7 Mo1 117.94(17) . .
C71 N7 Mo1 123.22(16) . .
C1 O1 Mo1 142.37(16) . 2_766
C24 O2 C27 117.1(3) . .
C34 O3 C37 117.1(3) . .
C44 O4 C47 117.5(3) . .
C54 O5 C57 117.3(2) . .
C64 O6 C67A 116.9(4) . .
C64 O6 C67B 115.6(4) . .
C74 O7 C77 116.8(2) . .
O1 C1 N1 119.7(2) . .
O1 C1 C1 119.5(3) . 2_766
N1 C1 C1 120.8(3) . 2_766
C26 C21 C22 118.6(3) . .
C26 C21 N2 119.9(2) . .
C22 C21 N2 121.3(2) . .
C23 C22 C21 120.4(3) . .
C24 C23 C22 120.5(3) . .
O2 C24 C23 116.1(3) . .
O2 C24 C25 124.0(3) . .
C23 C24 C25 120.0(3) . .
C24 C25 C26 119.6(3) . .
C21 C26 C25 120.9(3) . .
N3 C30 N2 120.3(2) . .
C32 C31 C36 118.3(3) . .
C32 C31 N3 119.4(2) . .
C36 C31 N3 122.3(2) . .
C31 C32 C33 121.0(3) . .
C34 C33 C32 119.6(3) . .
C33 C34 O3 124.7(3) . .
C33 C34 C35 119.9(3) . .
O3 C34 C35 115.4(3) . .
C34 C35 C36 120.0(3) . .
C35 C36 C31 121.2(3) . .
C46 C41 C42 117.8(3) . .
C46 C41 N4 118.8(2) . .
C42 C41 N4 123.3(2) . .
C43 C42 C41 121.0(3) . .
C42 C43 C44 120.6(3) . .
O4 C44 C45 125.3(3) . .
O4 C44 C43 115.4(3) . .
C45 C44 C43 119.3(3) . .
C44 C45 C46 119.8(3) . .
C45 C46 C41 121.6(3) . .
N5 C50 N4 119.9(2) . .
C52 C51 C56 117.9(2) . .
C52 C51 N5 118.6(2) . .
C56 C51 N5 123.1(2) . .
C51 C52 C53 122.0(3) . .
C54 C53 C52 119.3(3) . .
O5 C54 C53 124.8(3) . .
O5 C54 C55 115.8(3) . .
C53 C54 C55 119.3(3) . .
C54 C55 C56 120.9(3) . .
C55 C56 C51 120.5(3) . .
C66 C61 C62 119.5(3) . .
C66 C61 N6 120.3(2) . .
C62 C61 N6 120.2(3) . .
C63 C62 C61 120.1(3) . .
C62 C63 C64 120.1(3) . .
O6 C64 C65 124.3(3) . .
O6 C64 C63 115.8(3) . .
C65 C64 C63 119.8(3) . .
C64 C65 C66 119.7(3) . .
C61 C66 C65 120.8(3) . .
N6 C70 N7 120.0(2) . .
C76 C71 C72 118.9(3) . .
C76 C71 N7 119.3(2) . .
C72 C71 N7 121.6(2) . .
C73 C72 C71 120.1(3) . .
C72 C73 C74 120.7(3) . .
O7 C74 C75 124.6(3) . .
O7 C74 C73 115.9(3) . .
C75 C74 C73 119.5(3) . .
C74 C75 C76 119.5(3) . .
C71 C76 C75 121.3(3) . .
F1 P1 F6 89.36(15) . .
F1 P1 F5 89.66(14) . .
F6 P1 F5 90.99(13) . .
F1 P1 F2 90.73(14) . .
F6 P1 F2 179.53(14) . .
F5 P1 F2 89.47(13) . .
F1 P1 F4 90.42(15) . .
F6 P1 F4 90.52(13) . .
F5 P1 F4 178.49(14) . .
F2 P1 F4 89.02(14) . .
F1 P1 F3 178.79(15) . .
F6 P1 F3 90.55(14) . .
F5 P1 F3 89.14(13) . .
F2 P1 F3 89.37(13) . .
F4 P1 F3 90.79(14) . .
Cl1B C1S Cl2B 114.5(6) . .
Cl2B C1S Cl1 109.8(5) . .
Cl1B C1S Cl2 111.1(7) . .
Cl1 C1S Cl2 103.7(5) . .
Cl3B C2S Cl3A 110.6(16) 2_856 .
Cl4A C3S Cl4B 102.6(15) 2_856 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O1 2.0252(17) 2_766
Mo1 N5 2.090(2) .
Mo1 N7 2.118(2) .
Mo1 Mo2 2.1306(3) .
Mo1 N3 2.134(2) .
Mo2 N1 2.114(2) .
Mo2 N6 2.129(2) .
Mo2 N2 2.140(2) .
Mo2 N4 2.146(2) .
N1 C1 1.315(3) .
N1 C2 1.489(3) .
N2 C30 1.329(3) .
N2 C21 1.436(3) .
N3 C30 1.320(3) .
N3 C31 1.441(3) .
N4 C50 1.335(3) .
N4 C41 1.432(3) .
N5 C50 1.327(3) .
N5 C51 1.423(3) .
N6 C70 1.322(3) .
N6 C61 1.449(3) .
N7 C70 1.324(3) .
N7 C71 1.438(3) .
O1 C1 1.289(3) .
O1 Mo1 2.0252(17) 2_766
O2 C24 1.377(3) .
O2 C27 1.422(4) .
O3 C34 1.376(3) .
O3 C37 1.423(4) .
O4 C44 1.372(3) .
O4 C47 1.428(4) .
O5 C54 1.367(3) .
O5 C57 1.424(4) .
O6 C64 1.373(4) .
O6 C67A 1.425(9) .
O6 C67B 1.482(8) .
O7 C74 1.375(3) .
O7 C77 1.432(4) .
C1 C1 1.508(5) 2_766
C21 C26 1.387(4) .
C21 C22 1.393(4) .
C22 C23 1.385(4) .
C23 C24 1.377(4) .
C24 C25 1.383(4) .
C25 C26 1.391(4) .
C31 C32 1.373(4) .
C31 C36 1.384(4) .
C32 C33 1.400(4) .
C33 C34 1.373(4) .
C34 C35 1.377(4) .
C35 C36 1.380(4) .
C41 C46 1.392(4) .
C41 C42 1.393(4) .
C42 C43 1.379(4) .
C43 C44 1.390(4) .
C44 C45 1.382(4) .
C45 C46 1.388(4) .
C51 C52 1.379(4) .
C51 C56 1.383(4) .
C52 C53 1.391(4) .
C53 C54 1.372(4) .
C54 C55 1.382(4) .
C55 C56 1.382(4) .
C61 C66 1.370(4) .
C61 C62 1.387(4) .
C62 C63 1.379(4) .
C63 C64 1.388(5) .
C64 C65 1.378(4) .
C65 C66 1.386(4) .
C71 C76 1.375(4) .
C71 C72 1.389(4) .
C72 C73 1.379(4) .
C73 C74 1.385(4) .
C74 C75 1.381(4) .
C75 C76 1.388(4) .
P1 F1 1.583(2) .
P1 F6 1.590(2) .
P1 F5 1.591(2) .
P1 F2 1.593(2) .
P1 F4 1.595(2) .
P1 F3 1.597(2) .
C1S Cl1B 1.684(11) .
C1S Cl2B 1.722(10) .
C1S Cl1 1.740(7) .
C1S Cl2 1.822(13) .
C2S Cl3B 1.821(17) .
C2S Cl3A 1.843(18) .
C3S Cl4B 1.729(17) .
C3S Cl4A 1.787(18) .
